(3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid

C21H24FN3O7S — CID 87115188

IUPAC(3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCCS(=O)(=O)Nc1cccn([C@@H](Cc2ccccc2)C(=O)N[C@H](CC(=O)O)C(=O)CF)c1=O
InChIInChI=1S/C21H24FN3O7S/c1-2-33(31,32)24-15-9-6-10-25(21(15)30)17(11-14-7-4-3-5-8-14)20(29)23-16(12-19(27)28)18(26)13-22/h3-10,16-17,24H,2,11-13H2,1H3,(H,23,29)(H,27,28)/t16-,17+/m1/s1
InChIKeyKGBDOHNQBZAEDY-SJORKVTESA-N
MW481.50 g/mol
LogP0.89
Rot. Bonds12

About (3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid

(3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 87115188) has the molecular formula C21H24FN3O7S and a molecular weight of 481.50 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID87115188
Molecular FormulaC21H24FN3O7S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Name(3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCCS(=O)(=O)Nc1cccn([C@@H](Cc2ccccc2)C(=O)N[C@H](CC(=O)O)C(=O)CF)c1=O
InChIInChI=1S/C21H24FN3O7S/c1-2-33(31,32)24-15-9-6-10-25(21(15)30)17(11-14-7-4-3-5-8-14)20(29)23-16(12-19(27)28)18(26)13-22/h3-10,16-17,24H,2,11-13H2,1H3,(H,23,29)(H,27,28)/t16-,17+/m1/s1
InChIKeyKGBDOHNQBZAEDY-SJORKVTESA-N
XLogP0.89
TPSA151.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 11583861
(3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 87922135
(3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid
CID 87115229
(3S)-5-fluoro-4-oxo-3-[2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoylamino]pentanoic acid
CID 87113510
5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid
CID 135830884
3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid
CID 72958408
(3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 87115222
3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 11720249
4-oxo-3-[[(2S)-2-[2-oxo-3-(propylsulfonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 11455974
5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid
CID 11749857
(3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 87113494
3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 72759280

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of (3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid (CID 87115188) is (3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid is CCS(=O)(=O)Nc1cccn([C@@H](Cc2ccccc2)C(=O)N[C@H](CC(=O)O)C(=O)CF)c1=O.
What is the InChIKey of (3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is KGBDOHNQBZAEDY-SJORKVTESA-N. The full InChI is InChI=1S/C21H24FN3O7S/c1-2-33(31,32)24-15-9-6-10-25(21(15)30)17(11-14-7-4-3-5-8-14)20(29)23-16(12-19(27)28)18(26)13-22/h3-10,16-17,24H,2,11-13H2,1H3,(H,23,29)(H,27,28)/t16-,17+/m1/s1.
What are the key properties of (3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid?
(3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 481.50 g/mol, XLogP of 0.89, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 87115188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).